X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Fparmread.F;h=43ceeac9097cd246aea442d9aa190d7bb193de30;hb=dea2e7e9c8a159fba253863186d91d90930f17c6;hp=154fcf473db22952633ceaf14d5e62ba06cdfa4d;hpb=3e2116f1c3c9f9db1f8f34ea327e064df9345d67;p=unres.git

diff --git a/source/unres/src_MD-M/parmread.F b/source/unres/src_MD-M/parmread.F
index 154fcf4..43ceeac 100644
--- a/source/unres/src_MD-M/parmread.F
+++ b/source/unres/src_MD-M/parmread.F
@@ -31,7 +31,7 @@ C
       character*1 toronelet(-2:2) /"p","a","G","A","P"/
       logical lprint,LaTeX
       dimension blower(3,3,maxlob)
-      dimension b(13)
+C      dimension b(13)
       character*3 lancuch,ucase
 C
 C For printing parameters after they are read set the following in the UNRES
@@ -59,7 +59,7 @@ c Read the virtual-bond parameters, masses, and moments of inertia
 c and Stokes' radii of the peptide group and side chains
 c
 #ifdef CRYST_BOND
-      read (ibond,*) vbldp0,akp,mp,ip,pstok
+      read (ibond,*) vbldp0,vbldpdum,akp,mp,ip,pstok
       do i=1,ntyp
         nbondterm(i)=1
         read (ibond,*) vbldsc0(1,i),aksc(1,i),msc(i),isc(i),restok(i)
@@ -71,7 +71,7 @@ c
         endif
       enddo
 #else
-      read (ibond,*) junk,vbldp0,akp,rjunk,mp,ip,pstok
+      read (ibond,*) junk,vbldp0,vbldpdum,akp,rjunk,mp,ip,pstok
       do i=1,ntyp
         read (ibond,*) nbondterm(i),(vbldsc0(j,i),aksc(j,i),abond0(j,i),
      &   j=1,nbondterm(i)),msc(i),isc(i),restok(i)
@@ -388,13 +388,15 @@ C
       enddo
       call flush(iout)
       endif
-      write (2,*) "Start reading THETA_PDB"
+      write (2,*) "Start reading THETA_PDB",ithep_pdb
       do i=1,ntyp
-        read (ithep,*,err=111,end=111) a0thet(i),(athet(j,i,1,1),j=1,2),
+c      write (2,*) 'i=',i
+        read (ithep_pdb,*,err=111,end=111)
+     &     a0thet(i),(athet(j,i,1,1),j=1,2),
      &    (bthet(j,i,1,1),j=1,2)
-        read (ithep,*,err=111,end=111) (polthet(j,i),j=0,3)
-        read (ithep,*,err=111,end=111) (gthet(j,i),j=1,3)
-        read (ithep,*,err=111,end=111) theta0(i),sig0(i),sigc0(i)
+        read (ithep_pdb,*,err=111,end=111) (polthet(j,i),j=0,3)
+        read (ithep_pdb,*,err=111,end=111) (gthet(j,i),j=1,3)
+        read (ithep_pdb,*,err=111,end=111) theta0(i),sig0(i),sigc0(i)
         sigc0(i)=sigc0(i)**2
       enddo
       do i=1,ntyp
@@ -539,6 +541,7 @@ C
 C Read the parameters of the probability distribution/energy expression
 C of the side chains.
 C
+      write (2,*) "Start reading ROTAM_PDB"
       do i=1,ntyp
         read (irotam_pdb,'(3x,i3,f8.3)',end=112,err=112) nlob(i),dsc(i)
         if (i.eq.10) then
@@ -577,6 +580,7 @@ C
         endif
       enddo
       close (irotam_pdb)
+      write (2,*) "End reading ROTAM_PDB"
 #endif
       close(irotam)
 
@@ -903,97 +907,106 @@ C
         write (iout,*) "Coefficients of the cumulants"
       endif
       read (ifourier,*) nloctyp
+
       do i=0,nloctyp-1
         read (ifourier,*,end=115,err=115)
-        read (ifourier,*,end=115,err=115) (b(ii),ii=1,13)
+        read (ifourier,*,end=115,err=115) (b(ii,i),ii=1,13)
+#ifdef NEWCORR
+        read (ifourier,*,end=115,err=115) (bnew1(ii,1,i),ii=1,3)
+        read (ifourier,*,end=115,err=115) (bnew2(ii,1,i),ii=1,3)
+        read (ifourier,*,end=115,err=115) (bnew1(ii,2,i),ii=1,1)
+        read (ifourier,*,end=115,err=115) (bnew2(ii,2,i),ii=1,1)
+        read (ifourier,*,end=115,err=115) (eenew(ii,i),ii=1,1)
+#endif 
         if (lprint) then
         write (iout,*) 'Type',i
-        write (iout,'(a,i2,a,f10.5)') ('b(',ii,')=',b(ii),ii=1,13)
+        write (iout,'(a,i2,a,f10.5)') ('b(',ii,')=',b(ii,i),ii=1,13)
         endif
-        B1(1,i)  = b(3)
-        B1(2,i)  = b(5)
-        B1(1,-i) = b(3)
-        B1(2,-i) = -b(5)
+c        B1(1,i)  = b(3)
+c        B1(2,i)  = b(5)
+c        B1(1,-i) = b(3)
+c        B1(2,-i) = -b(5)
 c        b1(1,i)=0.0d0
 c        b1(2,i)=0.0d0
-        B1tilde(1,i) = b(3)
-        B1tilde(2,i) =-b(5)
-        B1tilde(1,-i) =-b(3)
-        B1tilde(2,-i) =b(5)
+c        B1tilde(1,i) = b(3)
+c        B1tilde(2,i) =-b(5)
+c        B1tilde(1,-i) =-b(3)
+c        B1tilde(2,-i) =b(5)
 c        b1tilde(1,i)=0.0d0
 c        b1tilde(2,i)=0.0d0
-        B2(1,i)  = b(2)
-        B2(2,i)  = b(4)
-        B2(1,-i)  =b(2)
-        B2(2,-i)  =-b(4)
+c        B2(1,i)  = b(2)
+c        B2(2,i)  = b(4)
+c        B2(1,-i)  =b(2)
+c        B2(2,-i)  =-b(4)
 
 c        b2(1,i)=0.0d0
 c        b2(2,i)=0.0d0
-        CC(1,1,i)= b(7)
-        CC(2,2,i)=-b(7)
-        CC(2,1,i)= b(9)
-        CC(1,2,i)= b(9)
-        CC(1,1,-i)= b(7)
-        CC(2,2,-i)=-b(7)
-        CC(2,1,-i)=-b(9)
-        CC(1,2,-i)=-b(9)
+        CC(1,1,i)= b(7,i)
+        CC(2,2,i)=-b(7,i)
+        CC(2,1,i)= b(9,i)
+        CC(1,2,i)= b(9,i)
+        CC(1,1,-i)= b(7,i)
+        CC(2,2,-i)=-b(7,i)
+        CC(2,1,-i)=-b(9,i)
+        CC(1,2,-i)=-b(9,i)
 c        CC(1,1,i)=0.0d0
 c        CC(2,2,i)=0.0d0
 c        CC(2,1,i)=0.0d0
 c        CC(1,2,i)=0.0d0
-        Ctilde(1,1,i)=b(7)
-        Ctilde(1,2,i)=b(9)
-        Ctilde(2,1,i)=-b(9)
-        Ctilde(2,2,i)=b(7)
-        Ctilde(1,1,-i)=b(7)
-        Ctilde(1,2,-i)=-b(9)
-        Ctilde(2,1,-i)=b(9)
-        Ctilde(2,2,-i)=b(7)
+        Ctilde(1,1,i)=b(7,i)
+        Ctilde(1,2,i)=b(9,i)
+        Ctilde(2,1,i)=-b(9,i)
+        Ctilde(2,2,i)=b(7,i)
+        Ctilde(1,1,-i)=b(7,i)
+        Ctilde(1,2,-i)=-b(9,i)
+        Ctilde(2,1,-i)=b(9,i)
+        Ctilde(2,2,-i)=b(7,i)
 
 c        Ctilde(1,1,i)=0.0d0
 c        Ctilde(1,2,i)=0.0d0
 c        Ctilde(2,1,i)=0.0d0
 c        Ctilde(2,2,i)=0.0d0
-        DD(1,1,i)= b(6)
-        DD(2,2,i)=-b(6)
-        DD(2,1,i)= b(8)
-        DD(1,2,i)= b(8)
-        DD(1,1,-i)= b(6)
-        DD(2,2,-i)=-b(6)
-        DD(2,1,-i)=-b(8)
-        DD(1,2,-i)=-b(8)
+        DD(1,1,i)= b(6,i)
+        DD(2,2,i)=-b(6,i)
+        DD(2,1,i)= b(8,i)
+        DD(1,2,i)= b(8,i)
+        DD(1,1,-i)= b(6,i)
+        DD(2,2,-i)=-b(6,i)
+        DD(2,1,-i)=-b(8,i)
+        DD(1,2,-i)=-b(8,i)
 c        DD(1,1,i)=0.0d0
 c        DD(2,2,i)=0.0d0
 c        DD(2,1,i)=0.0d0
 c        DD(1,2,i)=0.0d0
-        Dtilde(1,1,i)=b(6)
-        Dtilde(1,2,i)=b(8)
-        Dtilde(2,1,i)=-b(8)
-        Dtilde(2,2,i)=b(6)
-        Dtilde(1,1,-i)=b(6)
-        Dtilde(1,2,-i)=-b(8)
-        Dtilde(2,1,-i)=b(8)
-        Dtilde(2,2,-i)=b(6)
+        Dtilde(1,1,i)=b(6,i)
+        Dtilde(1,2,i)=b(8,i)
+        Dtilde(2,1,i)=-b(8,i)
+        Dtilde(2,2,i)=b(6,i)
+        Dtilde(1,1,-i)=b(6,i)
+        Dtilde(1,2,-i)=-b(8,i)
+        Dtilde(2,1,-i)=b(8,i)
+        Dtilde(2,2,-i)=b(6,i)
 
 c        Dtilde(1,1,i)=0.0d0
 c        Dtilde(1,2,i)=0.0d0
 c        Dtilde(2,1,i)=0.0d0
 c        Dtilde(2,2,i)=0.0d0
-        EE(1,1,i)= b(10)+b(11)
-        EE(2,2,i)=-b(10)+b(11)
-        EE(2,1,i)= b(12)-b(13)
-        EE(1,2,i)= b(12)+b(13)
-        EE(1,1,-i)= b(10)+b(11)
-        EE(2,2,-i)=-b(10)+b(11)
-        EE(2,1,-i)=-b(12)+b(13)
-        EE(1,2,-i)=-b(12)-b(13)
-
+        EEold(1,1,i)= b(10,i)+b(11,i)
+        EEold(2,2,i)=-b(10,i)+b(11,i)
+        EEold(2,1,i)= b(12,i)-b(13,i)
+        EEold(1,2,i)= b(12,i)+b(13,i)
+        EEold(1,1,-i)= b(10,i)+b(11,i)
+        EEold(2,2,-i)=-b(10,i)+b(11,i)
+        EEold(2,1,-i)=-b(12,i)+b(13,i)
+        EEold(1,2,-i)=-b(12,i)-b(13,i)
+        write(iout,*) "TU DOCHODZE"
 c        ee(1,1,i)=1.0d0
 c        ee(2,2,i)=1.0d0
 c        ee(2,1,i)=0.0d0
 c        ee(1,2,i)=0.0d0
 c        ee(2,1,i)=ee(1,2,i)
       enddo
+c      lprint=.true.
       if (lprint) then
       do i=1,nloctyp
         write (iout,*) 'Type',i
@@ -1011,10 +1024,11 @@ c        ee(2,1,i)=ee(1,2,i)
         enddo
         write(iout,*) 'EE'
         do j=1,2
-          write (iout,'(2f10.5)') EE(j,1,i),EE(j,2,i)
+          write (iout,'(2f10.5)') EEold(j,1,i),EEold(j,2,i)
         enddo
       enddo
       endif
+c      lprint=.false.
 
 C 
 C Read electrostatic-interaction parameters